Np mrd loader

Record Information
Version2.0
Created at2025-07-15 15:45:28 UTC
Updated at2025-07-17 00:02:02 UTC
NP-MRD IDNP0351320
Natural Product DOIhttps://doi.org/10.57994/4327
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-O-α-D-glucose-aspyranochromenone A
Description 9-O-α-D-glucose-aspyranochromenone A was first documented in 2025 (PMID: 40616830). Based on a literature review very few articles have been published on 9-O-α-D-glucose-aspyranochromenone A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC23H26O12
Average Mass494.4490 Da
Monoisotopic Mass494.14243 Da
IUPAC Name7,8-dihydroxy-6-methyl-3-[(2R)-2-methyl-4-oxo-3,4-dihydro-2H-pyran-6-yl]-5-({[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H-chromen-2-one
Traditional Name7,8-dihydroxy-6-methyl-3-[(6R)-6-methyl-4-oxo-5,6-dihydropyran-2-yl]-5-({[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)chromen-2-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC(=O)C=C(O1)C1=CC2=C(CO[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)C(C)=C(O)C(O)=C2OC1=O
InChI Identifier
InChI=1S/C23H26O12/c1-8-3-10(25)4-14(33-8)12-5-11-13(9(2)16(26)19(29)21(11)35-22(12)31)7-32-23-20(30)18(28)17(27)15(6-24)34-23/h4-5,8,15,17-18,20,23-24,26-30H,3,6-7H2,1-2H3/t8-,15-,17-,18?,20-,23+/m1/s1
InChI KeyUJYIDZKLFXLTIR-ZCRXLDEBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
1D NMR13C NMR Spectrum (1D, 175.0 MHz, C2D6OS, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700.0 MHz, C2D6OS, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700.0, C2D6OS, simulated)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
1D NMR13C NMR Spectrum (1D, 175.0, C2D6OS, simulated)3201008013@smu.edu.cnSouthern Medical UniversityChun Yang2025-07-15View Spectrum
Species
Species of Origin
Species NameSourceReference
Penicillium steckii SCSIO41025
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.11ChemAxon
pKa (Strongest Acidic)7.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity118.85 m³·mol⁻¹ChemAxon
Polarizability48.28 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1002/cbdv.202501797
  2. PMID: 40616830